o-Formylbenzenesulfonyl chloride

HCID 30723CAS 21639-41-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1ccccc1S(=O)(=O)Cl
InChIKey: GSUMVXPZWCITFC-UHFFFAOYSA-N
Molecular formula: C7H5ClO3S
Average molar mass: 204.63 g/mol
Monoisotopic mass: 203.9647927

Names & identifiers

Preferred name: o-Formylbenzenesulfonyl chloride
IUPAC: 2-formylbenzenesulfonyl chloride
English name: 2-FORMYLBENZENESULFONYL CHLORIDE
Molecular formula: C7H5ClO3S
Molecular weight: 204.63

Names & synonyms

2-formylbenzene-1-sulfonyl chloride21639-41-8O-FORMYLBENZENESULFONYL CHLORIDEDTXSID80176030RefChem:855264DTXCID3098521885-787-62-formylbenzenesulfonyl chlorideMFCD10697733o-formyl-benzenesulfonylchlorideSCHEMBL16473272-formylbenzenesulphonyl chloride

Show more names

SCHEMBL15166880SCHEMBL29849654GSUMVXPZWCITFC-UHFFFAOYSA-N2-formylbenzene-1-sulfonylchlorideWAA63941Benzenesulfonyl chloride, 2-formyl-AKOS006240265AB60361

Database identifiers

CAS: 21639-41-8
PubChem CID: 30723
DTXSID: DTXSID80176030
EC Number: 885-787-6
Nikkaji: J1.610.061G

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 254

Physicochemical properties

Melting point: 114 · 114-115.5 °C
Boiling point: 333.9 · 333.9±25.0 °C(Predicted)
Density: 1.485 · 1.485±0.06 g/cm3(Predicted)
InChI: InChI=1S/C7H5ClO3S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-5H
InChIKey: GSUMVXPZWCITFC-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=CC=C1C=O
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 314 · H314-H302-H335
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H314-H302-H335
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501